2013

W. Sinko; S. Lindert; J.A. McCammon 2013 Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design. Chemical Biology & Drug Design
B. Li; Y.X. Zhao 2013 VARIATIONAL IMPLICIT SOLVATION WITH SOLUTE MOLECULAR MECHANICS: FROM DIFFUSE-INTERFACE TO SHARP-INTERFACE MODELS. SIAM J. Applied Math.
L.T. Cheng; B. Li; M. White; S.G. Zhou 2013 MOTION OF A CYLINDRICAL DIELECTRIC BOUNDARY. SIAM J. Applied Math.
E.J. Rawdon; K.C. Millett; J.I. Sulkowska; A. Stasiak 2013 Knot localization in proteins. Biochemical Society Transactions
J.P. Kinney; J. Spacek; T.M. Bartol; C.L. Bajaj; K.M. Harris; T.J. Sejnowski 2013 Extracellular sheets and tunnels modulate glutamate diffusion in hippocampal neuropil. J. Comp. Neurology
P. Setny; R. Baron; J.A. McCammon 2013 Comment on 'Molecular driving forces of the pocket-ligand hydrophobic association' by G. Graziano, Chem. Phys. Lett. 533 (2012) 95. Chem. Phys. Lett.
P. Setny; R. Baron; P.M. Kekenes-Huskey; J.A. McCammon; J. Dzubiella 2013 Solvent fluctuations in hydrophobic cavity-ligand binding kinetics. Proc. Nat. Acad. Sci. USA
B. Zhang; B.Z. Lu; X.L. Cheng; J.F. Huang; N.P. Pitsianis; X.B. Sun; J.A. McCammon 2013 Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver. Comm. Comp. Phys.
B.T. Andrews; D.T. Capraro; J.I. Sukowska; J.N. Onuchic; P.A. Jennings 2013 Hysteresis as a Marker for Complex, Overlapping Landscapes in Proteins. J. Phys. Chem. Letts.
M.O. Kim; S.E. Nichols; Y. Wang; J.A. McCammon 2013 Effects of histidine protonation and rotameric states on virtual screening of M-tuberculosis RmlC. J. Comp. Aided Molec. Design